2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-{[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl}-1,3-thiazolidin-4-one

• ChemBase ID: 96524
• Molecular Formular: C18H9Cl4F6NOS
• Molecular Mass: 543.1375792
• Monoisotopic Mass: 540.90631495
• SMILES: N1(C(c2c(cc(cc2Cl)C(F)(F)F)Cl)SCC1=O)Cc1c(cc(cc1Cl)C(F)(F)F)Cl
• Canonical SMILES: Clc1cc(cc(c1CN1C(=O)CSC1c1c(Cl)cc(cc1Cl)C(F)(F)F)Cl)C(F)(F)F
• InChI: InChI=1S/C18H9Cl4F6NOS/c19-10-1-7(17(23,24)25)2-11(20)9(10)5-29-14(30)6-31-16(29)15-12(21)3-8(4-13(15)22)18(26,27)28/h1-4,16H,5-6H2
• InChIKey: TZPATTGBNKPYQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-{[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl}-1,3-thiazolidin-4-one
• IUPAC Traditional name: 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-{[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl}-1,3-thiazolidin-4-one
• Synonyms: 3-[2,6-dichloro-4-(trifluoromethyl)benzyl]-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1,3-thiazolan-4-one

Database IDs

• MDL Number: MFCD02180694
• PubChem SID: 162083173
• PubChem CID: 2781653

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.4177747
• LogD (pH = 7.4): 7.4177747
• Log P: 7.4177747
• Molar Refractivity: 110.1409 cm^3
• Polarizability: 41.18684 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false